tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate

C18H24N4O4S2 — CID 139893814

IUPACtert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)26-17(23)22-11-7-10-14(22)15-19-20-16(27-15)21-28(24,25)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,21)
InChIKeyGOXVAGKVNYUYFT-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 139893814) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID139893814
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Nametert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)26-17(23)22-11-7-10-14(22)15-19-20-16(27-15)21-28(24,25)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,21)
InChIKeyGOXVAGKVNYUYFT-UHFFFAOYSA-N
XLogP3.55
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate (CID 139893814) is tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc(NS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GOXVAGKVNYUYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-18(2,3)26-17(23)22-11-7-10-14(22)15-19-20-16(27-15)21-28(24,25)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(benzylsulfonylamino)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139893814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).